sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate

C34H30N3NaO6 — CID 23663304

IUPACsodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)[O-])c4)ccc2O3)cc2c(C3CC3)nccc12.[Na+]
InChIInChI=1S/C34H31N3O6.Na/c1-2-42-30-16-22(15-26-25(30)7-10-36-31(26)20-3-4-20)32(39)37-11-8-34(9-12-37)17-28(38)27-14-21(5-6-29(27)43-34)23-13-24(33(40)41)19-35-18-23;/h5-7,10,13-16,18-20H,2-4,8-9,11-12,17H2,1H3,(H,40,41);/q;+1/p-1
InChIKeyDKSSGEDZDZQMHL-UHFFFAOYSA-M
MW599.62 g/mol
LogP1.58
Rot. Bonds6

About sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate

sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate (PubChem CID 23663304) has the molecular formula C34H30N3NaO6 and a molecular weight of 599.62 g/mol. Its IUPAC name is sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namesodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate
PubChem CID23663304
Molecular FormulaC34H30N3NaO6
Molecular Weight599.62 g/mol
Exact Mass599.20
IUPAC Namesodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)[O-])c4)ccc2O3)cc2c(C3CC3)nccc12.[Na+]
InChIInChI=1S/C34H31N3O6.Na/c1-2-42-30-16-22(15-26-25(30)7-10-36-31(26)20-3-4-20)32(39)37-11-8-34(9-12-37)17-28(38)27-14-21(5-6-29(27)43-34)23-13-24(33(40)41)19-35-18-23;/h5-7,10,13-16,18-20H,2-4,8-9,11-12,17H2,1H3,(H,40,41);/q;+1/p-1
InChIKeyDKSSGEDZDZQMHL-UHFFFAOYSA-M
XLogP1.58
TPSA121.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.62
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate?
The IUPAC name of sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate (CID 23663304) is sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate.
What is the SMILES notation for sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate?
The canonical SMILES for sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate is CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)[O-])c4)ccc2O3)cc2c(C3CC3)nccc12.[Na+].
What is the InChIKey of sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate?
The InChIKey is DKSSGEDZDZQMHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H31N3O6.Na/c1-2-42-30-16-22(15-26-25(30)7-10-36-31(26)20-3-4-20)32(39)37-11-8-34(9-12-37)17-28(38)27-14-21(5-6-29(27)43-34)23-13-24(33(40)41)19-35-18-23;/h5-7,10,13-16,18-20H,2-4,8-9,11-12,17H2,1H3,(H,40,41);/q;+1/p-1.
What are the key properties of sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate?
sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate has a molecular weight of 599.62 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate is sourced from PubChem (CID 23663304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).